USER MOD reduce.3.24.130724 H: found=0, std=0, add=443, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 440 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Single : A 12 ASN : amide:sc= 0.706 K(o=0.71,f=-0.66) USER MOD Single : A 15 TYR OH : rot 180:sc= 0 USER MOD Single : A 16 GLN : amide:sc= -1 K(o=-1,f=0) USER MOD Single : A 18 GLN : amide:sc= -2.02! K(o=-2!,f=-0.2) USER MOD Single : A 21 ASN : amide:sc= -0.361 K(o=-0.36,f=-2.6!) USER MOD Single : A 22 GLN : amide:sc= -0.479 K(o=-0.48,f=-2.7!) USER MOD Single : A 23 THR OG1 : rot 78:sc= -0.394 USER MOD Single : A 24 SER OG : rot -59:sc= 0.723 USER MOD Single : A 25 TYR OH : rot 17:sc= -4.64! USER MOD Single : A 38 HIS : no HD1:sc= -8.38! C(o=-8.4!,f=-8.6!) USER MOD Single : A 41 HIS : no HD1:sc= -4.3 K(o=-4.3,f=-5.5!) USER MOD Single : A 44 GLN : amide:sc= -4.42! K(o=-4.4!,f=-0.46) USER MOD Single : A 45 MET CE :methyl -157:sc= -12.4! (180deg=-15.1!) USER MOD Single : A 48 ASN : amide:sc= 0.233 X(o=0.23,f=0) USER MOD Single : A 49 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 50 THR OG1 : rot 180:sc= 0.0576 USER MOD Single : A 64 CYS SG : rot -138:sc= -1.46! USER MOD Single : A 70 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 66 N VAL A 5 -4.623 -6.794 19.489 1.00 0.00 N ATOM 67 CA VAL A 5 -4.369 -5.487 18.905 1.00 0.00 C ATOM 68 C VAL A 5 -5.652 -4.761 18.500 1.00 0.00 C ATOM 69 O VAL A 5 -6.510 -5.264 17.786 1.00 0.00 O ATOM 70 CB VAL A 5 -3.490 -5.635 17.676 1.00 0.00 C ATOM 71 CG1 VAL A 5 -3.222 -4.274 17.035 1.00 0.00 C ATOM 72 CG2 VAL A 5 -2.185 -6.365 17.992 1.00 0.00 C ATOM 0 HA VAL A 5 -3.873 -4.892 19.672 1.00 0.00 H new ATOM 0 HB VAL A 5 -4.032 -6.250 16.957 1.00 0.00 H new ATOM 0 HG11 VAL A 5 -2.590 -4.404 16.156 1.00 0.00 H new ATOM 0 HG12 VAL A 5 -4.167 -3.819 16.739 1.00 0.00 H new ATOM 0 HG13 VAL A 5 -2.717 -3.627 17.752 1.00 0.00 H new ATOM 0 HG21 VAL A 5 -1.586 -6.449 17.085 1.00 0.00 H new ATOM 0 HG22 VAL A 5 -1.628 -5.806 18.744 1.00 0.00 H new ATOM 0 HG23 VAL A 5 -2.409 -7.362 18.373 1.00 0.00 H new ATOM 82 N ASP A 6 -5.674 -3.525 19.019 1.00 0.00 N ATOM 83 CA ASP A 6 -6.889 -2.738 18.971 1.00 0.00 C ATOM 84 C ASP A 6 -7.404 -2.601 17.535 1.00 0.00 C ATOM 85 O ASP A 6 -7.021 -3.325 16.624 1.00 0.00 O ATOM 86 CB ASP A 6 -6.586 -1.373 19.587 1.00 0.00 C ATOM 87 CG ASP A 6 -6.594 -1.494 21.112 1.00 0.00 C ATOM 88 OD1 ASP A 6 -5.899 -2.363 21.635 1.00 0.00 O ATOM 89 OD2 ASP A 6 -7.296 -0.718 21.758 1.00 0.00 O ATOM 0 H ASP A 6 -4.879 -3.067 19.464 1.00 0.00 H new ATOM 0 HA ASP A 6 -7.679 -3.233 19.536 1.00 0.00 H new ATOM 0 HB2 ASP A 6 -5.616 -1.014 19.244 1.00 0.00 H new ATOM 0 HB3 ASP A 6 -7.328 -0.643 19.265 1.00 0.00 H new ATOM 94 N PRO A 7 -8.302 -1.605 17.400 1.00 0.00 N ATOM 95 CA PRO A 7 -8.009 -0.380 16.678 1.00 0.00 C ATOM 96 C PRO A 7 -6.645 0.173 17.067 1.00 0.00 C ATOM 97 O PRO A 7 -6.489 1.208 17.704 1.00 0.00 O ATOM 98 CB PRO A 7 -9.115 0.599 17.052 1.00 0.00 C ATOM 99 CG PRO A 7 -10.079 -0.165 17.962 1.00 0.00 C ATOM 100 CD PRO A 7 -9.571 -1.599 18.097 1.00 0.00 C ATOM 0 HA PRO A 7 -7.975 -0.555 15.603 1.00 0.00 H new ATOM 0 HB2 PRO A 7 -8.706 1.470 17.564 1.00 0.00 H new ATOM 0 HB3 PRO A 7 -9.628 0.964 16.162 1.00 0.00 H new ATOM 0 HG2 PRO A 7 -10.137 0.312 18.941 1.00 0.00 H new ATOM 0 HG3 PRO A 7 -11.085 -0.156 17.543 1.00 0.00 H new ATOM 0 HD2 PRO A 7 -9.450 -1.880 19.143 1.00 0.00 H new ATOM 0 HD3 PRO A 7 -10.269 -2.310 17.655 1.00 0.00 H new ATOM 108 N CYS A 8 -5.692 -0.637 16.590 1.00 0.00 N ATOM 109 CA CYS A 8 -4.405 -0.144 16.107 1.00 0.00 C ATOM 110 C CYS A 8 -3.478 0.437 17.189 1.00 0.00 C ATOM 111 O CYS A 8 -2.342 0.814 16.928 1.00 0.00 O ATOM 112 CB CYS A 8 -4.708 0.917 15.076 1.00 0.00 C ATOM 113 SG CYS A 8 -3.334 2.058 14.765 1.00 0.00 S ATOM 0 H CYS A 8 -5.795 -1.650 16.530 1.00 0.00 H new ATOM 0 HA CYS A 8 -3.856 -0.995 15.705 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -4.982 0.431 14.140 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -5.575 1.490 15.404 1.00 0.00 H new ATOM 118 N PHE A 9 -4.044 0.501 18.396 1.00 0.00 N ATOM 119 CA PHE A 9 -3.224 0.697 19.581 1.00 0.00 C ATOM 120 C PHE A 9 -1.847 0.046 19.450 1.00 0.00 C ATOM 121 O PHE A 9 -0.808 0.598 19.791 1.00 0.00 O ATOM 122 CB PHE A 9 -3.952 0.180 20.816 1.00 0.00 C ATOM 123 CG PHE A 9 -3.183 0.488 22.067 1.00 0.00 C ATOM 124 CD1 PHE A 9 -2.022 -0.292 22.413 1.00 0.00 C ATOM 125 CD2 PHE A 9 -3.598 1.564 22.930 1.00 0.00 C ATOM 126 CE1 PHE A 9 -1.282 0.001 23.612 1.00 0.00 C ATOM 127 CE2 PHE A 9 -2.861 1.859 24.130 1.00 0.00 C ATOM 128 CZ PHE A 9 -1.702 1.077 24.470 1.00 0.00 C ATOM 0 H PHE A 9 -5.046 0.421 18.572 1.00 0.00 H new ATOM 0 HA PHE A 9 -3.056 1.769 19.688 1.00 0.00 H new ATOM 0 HB2 PHE A 9 -4.942 0.632 20.874 1.00 0.00 H new ATOM 0 HB3 PHE A 9 -4.098 -0.897 20.731 1.00 0.00 H new ATOM 0 HD1 PHE A 9 -1.706 -1.100 21.770 1.00 0.00 H new ATOM 0 HD2 PHE A 9 -4.467 2.152 22.675 1.00 0.00 H new ATOM 0 HE1 PHE A 9 -0.412 -0.586 23.868 1.00 0.00 H new ATOM 0 HE2 PHE A 9 -3.177 2.666 24.774 1.00 0.00 H new ATOM 0 HZ PHE A 9 -1.147 1.298 25.370 1.00 0.00 H new ATOM 138 N ARG A 10 -1.961 -1.169 18.922 1.00 0.00 N ATOM 139 CA ARG A 10 -0.814 -2.063 18.805 1.00 0.00 C ATOM 140 C ARG A 10 -0.267 -2.191 17.365 1.00 0.00 C ATOM 141 O ARG A 10 0.543 -3.060 17.067 1.00 0.00 O ATOM 142 CB ARG A 10 -1.214 -3.443 19.309 1.00 0.00 C ATOM 143 CG ARG A 10 -0.143 -4.032 20.221 1.00 0.00 C ATOM 144 CD ARG A 10 0.201 -5.467 19.828 1.00 0.00 C ATOM 145 NE ARG A 10 1.612 -5.724 20.043 1.00 0.00 N ATOM 146 CZ ARG A 10 2.330 -6.178 19.001 1.00 0.00 C ATOM 147 NH1 ARG A 10 2.257 -7.458 18.652 1.00 0.00 N ATOM 148 NH2 ARG A 10 3.108 -5.344 18.318 1.00 0.00 N ATOM 0 H ARG A 10 -2.836 -1.557 18.569 1.00 0.00 H new ATOM 0 HA ARG A 10 -0.013 -1.629 19.404 1.00 0.00 H new ATOM 0 HB2 ARG A 10 -2.158 -3.375 19.850 1.00 0.00 H new ATOM 0 HB3 ARG A 10 -1.379 -4.108 18.461 1.00 0.00 H new ATOM 0 HG2 ARG A 10 0.755 -3.416 20.174 1.00 0.00 H new ATOM 0 HG3 ARG A 10 -0.491 -4.010 21.254 1.00 0.00 H new ATOM 0 HD2 ARG A 10 -0.396 -6.165 20.415 1.00 0.00 H new ATOM 0 HD3 ARG A 10 -0.051 -5.635 18.781 1.00 0.00 H new ATOM 0 HE ARG A 10 2.045 -5.566 20.953 1.00 0.00 H new ATOM 0 HH11 ARG A 10 1.656 -8.096 19.175 1.00 0.00 H new ATOM 0 HH12 ARG A 10 2.802 -7.803 17.861 1.00 0.00 H new ATOM 0 HH21 ARG A 10 3.160 -4.361 18.585 1.00 0.00 H new ATOM 0 HH22 ARG A 10 3.653 -5.687 17.527 1.00 0.00 H new ATOM 162 N ALA A 11 -0.760 -1.282 16.508 1.00 0.00 N ATOM 163 CA ALA A 11 -0.469 -1.383 15.090 1.00 0.00 C ATOM 164 C ALA A 11 1.017 -1.681 14.875 1.00 0.00 C ATOM 165 O ALA A 11 1.830 -1.608 15.787 1.00 0.00 O ATOM 166 CB ALA A 11 -0.855 -0.075 14.399 1.00 0.00 C ATOM 0 H ALA A 11 -1.347 -0.491 16.774 1.00 0.00 H new ATOM 0 HA ALA A 11 -1.048 -2.200 14.660 1.00 0.00 H new ATOM 0 HB1 ALA A 11 -0.637 -0.148 13.333 1.00 0.00 H new ATOM 0 HB2 ALA A 11 -1.920 0.110 14.540 1.00 0.00 H new ATOM 0 HB3 ALA A 11 -0.283 0.747 14.830 1.00 0.00 H new ATOM 172 N ASN A 12 1.309 -2.017 13.604 1.00 0.00 N ATOM 173 CA ASN A 12 2.385 -1.300 12.943 1.00 0.00 C ATOM 174 C ASN A 12 2.388 -1.619 11.448 1.00 0.00 C ATOM 175 O ASN A 12 3.314 -2.214 10.910 1.00 0.00 O ATOM 176 CB ASN A 12 3.731 -1.671 13.570 1.00 0.00 C ATOM 177 CG ASN A 12 3.816 -3.181 13.811 1.00 0.00 C ATOM 178 OD1 ASN A 12 3.716 -3.663 14.933 1.00 0.00 O ATOM 179 ND2 ASN A 12 4.006 -3.886 12.682 1.00 0.00 N ATOM 0 H ASN A 12 0.841 -2.736 13.053 1.00 0.00 H new ATOM 0 HA ASN A 12 2.226 -0.229 13.071 1.00 0.00 H new ATOM 0 HB2 ASN A 12 4.543 -1.356 12.914 1.00 0.00 H new ATOM 0 HB3 ASN A 12 3.858 -1.139 14.513 1.00 0.00 H new ATOM 0 HD21 ASN A 12 4.078 -4.903 12.722 1.00 0.00 H new ATOM 0 HD22 ASN A 12 4.079 -3.404 11.786 1.00 0.00 H new ATOM 186 N CYS A 13 1.283 -1.174 10.820 1.00 0.00 N ATOM 187 CA CYS A 13 1.316 -0.131 9.806 1.00 0.00 C ATOM 188 C CYS A 13 2.679 0.563 9.748 1.00 0.00 C ATOM 189 O CYS A 13 3.075 1.319 10.627 1.00 0.00 O ATOM 190 CB CYS A 13 0.201 0.875 10.085 1.00 0.00 C ATOM 191 SG CYS A 13 -1.387 0.039 10.271 1.00 0.00 S ATOM 0 H CYS A 13 0.348 -1.535 11.009 1.00 0.00 H new ATOM 0 HA CYS A 13 1.156 -0.589 8.830 1.00 0.00 H new ATOM 0 HB2 CYS A 13 0.430 1.436 10.991 1.00 0.00 H new ATOM 0 HB3 CYS A 13 0.144 1.596 9.270 1.00 0.00 H new ATOM 196 N GLU A 14 3.359 0.217 8.647 1.00 0.00 N ATOM 197 CA GLU A 14 4.444 1.070 8.200 1.00 0.00 C ATOM 198 C GLU A 14 4.002 2.537 8.217 1.00 0.00 C ATOM 199 O GLU A 14 4.540 3.361 8.947 1.00 0.00 O ATOM 200 CB GLU A 14 4.885 0.659 6.799 1.00 0.00 C ATOM 201 CG GLU A 14 6.353 0.996 6.542 1.00 0.00 C ATOM 202 CD GLU A 14 6.470 1.903 5.315 1.00 0.00 C ATOM 203 OE1 GLU A 14 6.001 3.038 5.378 1.00 0.00 O ATOM 204 OE2 GLU A 14 7.029 1.464 4.312 1.00 0.00 O ATOM 0 H GLU A 14 3.182 -0.611 8.078 1.00 0.00 H new ATOM 0 HA GLU A 14 5.290 0.957 8.878 1.00 0.00 H new ATOM 0 HB2 GLU A 14 4.730 -0.412 6.669 1.00 0.00 H new ATOM 0 HB3 GLU A 14 4.262 1.163 6.060 1.00 0.00 H new ATOM 0 HG2 GLU A 14 6.780 1.492 7.414 1.00 0.00 H new ATOM 0 HG3 GLU A 14 6.924 0.081 6.385 1.00 0.00 H new ATOM 211 N TYR A 15 2.991 2.804 7.370 1.00 0.00 N ATOM 212 CA TYR A 15 2.151 3.950 7.667 1.00 0.00 C ATOM 213 C TYR A 15 1.304 3.641 8.906 1.00 0.00 C ATOM 214 O TYR A 15 1.778 3.091 9.891 1.00 0.00 O ATOM 215 CB TYR A 15 1.297 4.309 6.438 1.00 0.00 C ATOM 216 CG TYR A 15 0.999 5.780 6.361 1.00 0.00 C ATOM 217 CD1 TYR A 15 2.044 6.749 6.581 1.00 0.00 C ATOM 218 CD2 TYR A 15 -0.331 6.239 6.048 1.00 0.00 C ATOM 219 CE1 TYR A 15 1.766 8.156 6.481 1.00 0.00 C ATOM 220 CE2 TYR A 15 -0.613 7.646 5.948 1.00 0.00 C ATOM 221 CZ TYR A 15 0.436 8.605 6.167 1.00 0.00 C ATOM 222 OH TYR A 15 0.166 9.955 6.077 1.00 0.00 O ATOM 0 H TYR A 15 2.755 2.274 6.531 1.00 0.00 H new ATOM 0 HA TYR A 15 2.761 4.825 7.892 1.00 0.00 H new ATOM 0 HB2 TYR A 15 1.818 3.998 5.533 1.00 0.00 H new ATOM 0 HB3 TYR A 15 0.361 3.752 6.474 1.00 0.00 H new ATOM 0 HD1 TYR A 15 3.042 6.415 6.823 1.00 0.00 H new ATOM 0 HD2 TYR A 15 -1.122 5.521 5.887 1.00 0.00 H new ATOM 0 HE1 TYR A 15 2.555 8.875 6.642 1.00 0.00 H new ATOM 0 HE2 TYR A 15 -1.611 7.982 5.709 1.00 0.00 H new ATOM 0 HH TYR A 15 -0.780 10.085 5.856 1.00 0.00 H new ATOM 232 N GLN A 16 0.030 4.041 8.790 1.00 0.00 N ATOM 233 CA GLN A 16 -0.851 3.856 9.929 1.00 0.00 C ATOM 234 C GLN A 16 -1.982 2.876 9.611 1.00 0.00 C ATOM 235 O GLN A 16 -1.902 2.033 8.726 1.00 0.00 O ATOM 236 CB GLN A 16 -1.405 5.202 10.405 1.00 0.00 C ATOM 237 CG GLN A 16 -1.445 5.278 11.931 1.00 0.00 C ATOM 238 CD GLN A 16 -1.808 6.695 12.376 1.00 0.00 C ATOM 239 OE1 GLN A 16 -1.251 7.238 13.322 1.00 0.00 O ATOM 240 NE2 GLN A 16 -2.778 7.250 11.628 1.00 0.00 N ATOM 0 H GLN A 16 -0.388 4.470 7.964 1.00 0.00 H new ATOM 0 HA GLN A 16 -0.264 3.422 10.738 1.00 0.00 H new ATOM 0 HB2 GLN A 16 -0.787 6.011 10.015 1.00 0.00 H new ATOM 0 HB3 GLN A 16 -2.409 5.346 10.005 1.00 0.00 H new ATOM 0 HG2 GLN A 16 -2.175 4.568 12.319 1.00 0.00 H new ATOM 0 HG3 GLN A 16 -0.476 4.996 12.343 1.00 0.00 H new ATOM 0 HE21 GLN A 16 -3.189 6.726 10.856 1.00 0.00 H new ATOM 0 HE22 GLN A 16 -3.102 8.195 11.833 1.00 0.00 H new ATOM 249 N CYS A 17 -3.032 3.078 10.426 1.00 0.00 N ATOM 250 CA CYS A 17 -4.097 2.098 10.512 1.00 0.00 C ATOM 251 C CYS A 17 -5.342 2.625 9.795 1.00 0.00 C ATOM 252 O CYS A 17 -5.717 3.785 9.918 1.00 0.00 O ATOM 253 CB CYS A 17 -4.426 1.802 11.976 1.00 0.00 C ATOM 254 SG CYS A 17 -3.933 3.111 13.122 1.00 0.00 S ATOM 0 H CYS A 17 -3.154 3.899 11.019 1.00 0.00 H new ATOM 0 HA CYS A 17 -3.769 1.176 10.033 1.00 0.00 H new ATOM 0 HB2 CYS A 17 -5.499 1.637 12.070 1.00 0.00 H new ATOM 0 HB3 CYS A 17 -3.934 0.874 12.268 1.00 0.00 H new ATOM 259 N GLN A 18 -5.950 1.693 9.043 1.00 0.00 N ATOM 260 CA GLN A 18 -7.237 1.199 9.479 1.00 0.00 C ATOM 261 C GLN A 18 -7.029 0.367 10.744 1.00 0.00 C ATOM 262 O GLN A 18 -5.985 -0.240 10.937 1.00 0.00 O ATOM 263 CB GLN A 18 -7.824 0.349 8.360 1.00 0.00 C ATOM 264 CG GLN A 18 -9.262 0.752 8.030 1.00 0.00 C ATOM 265 CD GLN A 18 -9.301 2.197 7.518 1.00 0.00 C ATOM 266 OE1 GLN A 18 -10.248 2.938 7.751 1.00 0.00 O ATOM 267 NE2 GLN A 18 -8.211 2.544 6.805 1.00 0.00 N ATOM 0 H GLN A 18 -5.585 1.293 8.179 1.00 0.00 H new ATOM 0 HA GLN A 18 -7.924 2.015 9.703 1.00 0.00 H new ATOM 0 HB2 GLN A 18 -7.206 0.447 7.468 1.00 0.00 H new ATOM 0 HB3 GLN A 18 -7.799 -0.701 8.651 1.00 0.00 H new ATOM 0 HG2 GLN A 18 -9.672 0.080 7.276 1.00 0.00 H new ATOM 0 HG3 GLN A 18 -9.888 0.656 8.917 1.00 0.00 H new ATOM 0 HE21 GLN A 18 -7.463 1.867 6.655 1.00 0.00 H new ATOM 0 HE22 GLN A 18 -8.134 3.484 6.416 1.00 0.00 H new ATOM 276 N PRO A 19 -8.061 0.423 11.617 1.00 0.00 N ATOM 277 CA PRO A 19 -8.951 -0.695 11.933 1.00 0.00 C ATOM 278 C PRO A 19 -9.885 -1.091 10.792 1.00 0.00 C ATOM 279 O PRO A 19 -10.975 -0.558 10.629 1.00 0.00 O ATOM 280 CB PRO A 19 -9.772 -0.231 13.131 1.00 0.00 C ATOM 281 CG PRO A 19 -9.161 1.097 13.577 1.00 0.00 C ATOM 282 CD PRO A 19 -8.268 1.591 12.446 1.00 0.00 C ATOM 0 HA PRO A 19 -8.354 -1.586 12.128 1.00 0.00 H new ATOM 0 HB2 PRO A 19 -10.820 -0.106 12.860 1.00 0.00 H new ATOM 0 HB3 PRO A 19 -9.737 -0.966 13.935 1.00 0.00 H new ATOM 0 HG2 PRO A 19 -9.942 1.825 13.795 1.00 0.00 H new ATOM 0 HG3 PRO A 19 -8.584 0.966 14.492 1.00 0.00 H new ATOM 0 HD2 PRO A 19 -8.744 2.396 11.887 1.00 0.00 H new ATOM 0 HD3 PRO A 19 -7.324 1.981 12.826 1.00 0.00 H new ATOM 290 N LEU A 20 -9.367 -2.055 10.016 1.00 0.00 N ATOM 291 CA LEU A 20 -9.977 -3.372 9.936 1.00 0.00 C ATOM 292 C LEU A 20 -10.238 -3.674 8.461 1.00 0.00 C ATOM 293 O LEU A 20 -9.631 -4.495 7.787 1.00 0.00 O ATOM 294 CB LEU A 20 -11.251 -3.480 10.783 1.00 0.00 C ATOM 295 CG LEU A 20 -12.189 -4.600 10.331 1.00 0.00 C ATOM 296 CD1 LEU A 20 -12.548 -5.503 11.512 1.00 0.00 C ATOM 297 CD2 LEU A 20 -13.451 -4.030 9.685 1.00 0.00 C ATOM 0 H LEU A 20 -8.532 -1.939 9.442 1.00 0.00 H new ATOM 0 HA LEU A 20 -9.298 -4.116 10.353 1.00 0.00 H new ATOM 0 HB2 LEU A 20 -10.973 -3.647 11.824 1.00 0.00 H new ATOM 0 HB3 LEU A 20 -11.786 -2.531 10.744 1.00 0.00 H new ATOM 0 HG LEU A 20 -11.670 -5.198 9.582 1.00 0.00 H new ATOM 0 HD11 LEU A 20 -13.216 -6.295 11.174 1.00 0.00 H new ATOM 0 HD12 LEU A 20 -11.640 -5.945 11.922 1.00 0.00 H new ATOM 0 HD13 LEU A 20 -13.045 -4.914 12.283 1.00 0.00 H new ATOM 0 HD21 LEU A 20 -14.101 -4.847 9.373 1.00 0.00 H new ATOM 0 HD22 LEU A 20 -13.977 -3.403 10.405 1.00 0.00 H new ATOM 0 HD23 LEU A 20 -13.177 -3.432 8.816 1.00 0.00 H new ATOM 309 N ASN A 21 -11.201 -2.847 8.079 1.00 0.00 N ATOM 310 CA ASN A 21 -12.021 -2.930 6.883 1.00 0.00 C ATOM 311 C ASN A 21 -11.508 -3.992 5.915 1.00 0.00 C ATOM 312 O ASN A 21 -10.423 -3.897 5.355 1.00 0.00 O ATOM 313 CB ASN A 21 -12.065 -1.564 6.195 1.00 0.00 C ATOM 314 CG ASN A 21 -13.387 -0.868 6.532 1.00 0.00 C ATOM 315 OD1 ASN A 21 -14.379 -1.498 6.877 1.00 0.00 O ATOM 316 ND2 ASN A 21 -13.327 0.470 6.407 1.00 0.00 N ATOM 0 H ASN A 21 -11.447 -2.035 8.645 1.00 0.00 H new ATOM 0 HA ASN A 21 -13.027 -3.223 7.184 1.00 0.00 H new ATOM 0 HB2 ASN A 21 -11.225 -0.952 6.523 1.00 0.00 H new ATOM 0 HB3 ASN A 21 -11.969 -1.685 5.116 1.00 0.00 H new ATOM 0 HD21 ASN A 21 -14.150 1.038 6.606 1.00 0.00 H new ATOM 0 HD22 ASN A 21 -12.458 0.916 6.113 1.00 0.00 H new ATOM 322 N GLN A 22 -12.390 -4.996 5.754 1.00 0.00 N ATOM 323 CA GLN A 22 -12.055 -6.081 4.853 1.00 0.00 C ATOM 324 C GLN A 22 -11.050 -7.015 5.529 1.00 0.00 C ATOM 325 O GLN A 22 -11.183 -8.232 5.511 1.00 0.00 O ATOM 326 CB GLN A 22 -11.471 -5.518 3.557 1.00 0.00 C ATOM 327 CG GLN A 22 -12.066 -6.198 2.323 1.00 0.00 C ATOM 328 CD GLN A 22 -12.779 -5.162 1.452 1.00 0.00 C ATOM 329 OE1 GLN A 22 -12.589 -3.960 1.590 1.00 0.00 O ATOM 330 NE2 GLN A 22 -13.610 -5.716 0.551 1.00 0.00 N ATOM 0 H GLN A 22 -13.296 -5.068 6.218 1.00 0.00 H new ATOM 0 HA GLN A 22 -12.956 -6.645 4.612 1.00 0.00 H new ATOM 0 HB2 GLN A 22 -11.661 -4.446 3.508 1.00 0.00 H new ATOM 0 HB3 GLN A 22 -10.389 -5.650 3.558 1.00 0.00 H new ATOM 0 HG2 GLN A 22 -11.278 -6.687 1.751 1.00 0.00 H new ATOM 0 HG3 GLN A 22 -12.767 -6.975 2.627 1.00 0.00 H new ATOM 0 HE21 GLN A 22 -13.709 -6.730 0.504 1.00 0.00 H new ATOM 0 HE22 GLN A 22 -14.142 -5.122 -0.085 1.00 0.00 H new ATOM 339 N THR A 23 -10.039 -6.355 6.123 1.00 0.00 N ATOM 340 CA THR A 23 -8.875 -7.115 6.540 1.00 0.00 C ATOM 341 C THR A 23 -9.015 -7.690 7.946 1.00 0.00 C ATOM 342 O THR A 23 -8.616 -8.808 8.249 1.00 0.00 O ATOM 343 CB THR A 23 -7.612 -6.262 6.420 1.00 0.00 C ATOM 344 OG1 THR A 23 -7.732 -5.404 5.314 1.00 0.00 O ATOM 345 CG2 THR A 23 -6.355 -7.119 6.264 1.00 0.00 C ATOM 0 H THR A 23 -10.011 -5.353 6.312 1.00 0.00 H new ATOM 0 HA THR A 23 -8.793 -7.968 5.867 1.00 0.00 H new ATOM 0 HB THR A 23 -7.510 -5.686 7.340 1.00 0.00 H new ATOM 0 HG1 THR A 23 -8.315 -4.651 5.546 1.00 0.00 H new ATOM 0 HG21 THR A 23 -5.481 -6.472 6.182 1.00 0.00 H new ATOM 0 HG22 THR A 23 -6.246 -7.767 7.134 1.00 0.00 H new ATOM 0 HG23 THR A 23 -6.440 -7.729 5.365 1.00 0.00 H new ATOM 353 N SER A 24 -9.612 -6.826 8.760 1.00 0.00 N ATOM 354 CA SER A 24 -9.225 -6.745 10.134 1.00 0.00 C ATOM 355 C SER A 24 -7.722 -6.491 10.225 1.00 0.00 C ATOM 356 O SER A 24 -6.883 -7.189 9.667 1.00 0.00 O ATOM 357 CB SER A 24 -9.727 -7.967 10.867 1.00 0.00 C ATOM 358 OG SER A 24 -8.996 -9.126 10.557 1.00 0.00 O ATOM 0 H SER A 24 -10.356 -6.185 8.482 1.00 0.00 H new ATOM 0 HA SER A 24 -9.688 -5.897 10.639 1.00 0.00 H new ATOM 0 HB2 SER A 24 -9.676 -7.787 11.941 1.00 0.00 H new ATOM 0 HB3 SER A 24 -10.776 -8.128 10.620 1.00 0.00 H new ATOM 0 HG SER A 24 -9.053 -9.301 9.594 1.00 0.00 H new ATOM 364 N TYR A 25 -7.488 -5.417 10.987 1.00 0.00 N ATOM 365 CA TYR A 25 -6.871 -4.202 10.470 1.00 0.00 C ATOM 366 C TYR A 25 -5.541 -4.506 9.786 1.00 0.00 C ATOM 367 O TYR A 25 -4.924 -5.554 9.936 1.00 0.00 O ATOM 368 CB TYR A 25 -6.730 -3.228 11.666 1.00 0.00 C ATOM 369 CG TYR A 25 -5.485 -3.456 12.483 1.00 0.00 C ATOM 370 CD1 TYR A 25 -5.258 -4.727 13.121 1.00 0.00 C ATOM 371 CD2 TYR A 25 -4.488 -2.422 12.587 1.00 0.00 C ATOM 372 CE1 TYR A 25 -4.023 -4.980 13.816 1.00 0.00 C ATOM 373 CE2 TYR A 25 -3.253 -2.671 13.281 1.00 0.00 C ATOM 374 CZ TYR A 25 -3.014 -3.957 13.881 1.00 0.00 C ATOM 375 OH TYR A 25 -1.813 -4.216 14.509 1.00 0.00 O ATOM 0 H TYR A 25 -7.723 -5.371 11.979 1.00 0.00 H new ATOM 0 HA TYR A 25 -7.486 -3.742 9.696 1.00 0.00 H new ATOM 0 HB2 TYR A 25 -6.727 -2.204 11.292 1.00 0.00 H new ATOM 0 HB3 TYR A 25 -7.602 -3.329 12.312 1.00 0.00 H new ATOM 0 HD1 TYR A 25 -6.018 -5.494 13.078 1.00 0.00 H new ATOM 0 HD2 TYR A 25 -4.669 -1.455 12.142 1.00 0.00 H new ATOM 0 HE1 TYR A 25 -3.854 -5.937 14.288 1.00 0.00 H new ATOM 0 HE2 TYR A 25 -2.506 -1.894 13.352 1.00 0.00 H new ATOM 0 HH TYR A 25 -1.699 -5.184 14.610 1.00 0.00 H new ATOM 385 N LEU A 26 -5.182 -3.466 9.024 1.00 0.00 N ATOM 386 CA LEU A 26 -4.618 -3.769 7.730 1.00 0.00 C ATOM 387 C LEU A 26 -3.213 -3.195 7.614 1.00 0.00 C ATOM 388 O LEU A 26 -2.268 -3.663 8.234 1.00 0.00 O ATOM 389 CB LEU A 26 -5.599 -3.353 6.643 1.00 0.00 C ATOM 390 CG LEU A 26 -6.123 -1.934 6.750 1.00 0.00 C ATOM 391 CD1 LEU A 26 -5.577 -1.112 5.596 1.00 0.00 C ATOM 392 CD2 LEU A 26 -7.648 -1.989 6.691 1.00 0.00 C ATOM 0 H LEU A 26 -5.267 -2.479 9.267 1.00 0.00 H new ATOM 0 HA LEU A 26 -4.478 -4.842 7.598 1.00 0.00 H new ATOM 0 HB2 LEU A 26 -5.114 -3.471 5.674 1.00 0.00 H new ATOM 0 HB3 LEU A 26 -6.447 -4.038 6.660 1.00 0.00 H new ATOM 0 HG LEU A 26 -5.807 -1.471 7.685 1.00 0.00 H new ATOM 0 HD11 LEU A 26 -5.951 -0.091 5.668 1.00 0.00 H new ATOM 0 HD12 LEU A 26 -4.488 -1.104 5.638 1.00 0.00 H new ATOM 0 HD13 LEU A 26 -5.900 -1.551 4.652 1.00 0.00 H new ATOM 0 HD21 LEU A 26 -8.052 -0.979 6.766 1.00 0.00 H new ATOM 0 HD22 LEU A 26 -7.960 -2.435 5.747 1.00 0.00 H new ATOM 0 HD23 LEU A 26 -8.023 -2.592 7.518 1.00 0.00 H new ATOM 404 N CYS A 27 -3.157 -2.179 6.751 1.00 0.00 N ATOM 405 CA CYS A 27 -2.501 -0.937 7.113 1.00 0.00 C ATOM 406 C CYS A 27 -2.508 0.022 5.912 1.00 0.00 C ATOM 407 O CYS A 27 -2.623 -0.389 4.764 1.00 0.00 O ATOM 408 CB CYS A 27 -1.083 -1.261 7.557 1.00 0.00 C ATOM 409 SG CYS A 27 -0.998 -1.711 9.311 1.00 0.00 S ATOM 0 H CYS A 27 -3.554 -2.197 5.812 1.00 0.00 H new ATOM 0 HA CYS A 27 -3.027 -0.444 7.931 1.00 0.00 H new ATOM 0 HB2 CYS A 27 -0.694 -2.082 6.954 1.00 0.00 H new ATOM 0 HB3 CYS A 27 -0.441 -0.399 7.374 1.00 0.00 H new ATOM 414 N VAL A 28 -2.380 1.319 6.255 1.00 0.00 N ATOM 415 CA VAL A 28 -3.175 2.322 5.550 1.00 0.00 C ATOM 416 C VAL A 28 -2.832 2.447 4.066 1.00 0.00 C ATOM 417 O VAL A 28 -3.680 2.667 3.210 1.00 0.00 O ATOM 418 CB VAL A 28 -2.967 3.687 6.200 1.00 0.00 C ATOM 419 CG1 VAL A 28 -3.420 4.830 5.288 1.00 0.00 C ATOM 420 CG2 VAL A 28 -3.660 3.797 7.555 1.00 0.00 C ATOM 0 H VAL A 28 -1.762 1.678 6.983 1.00 0.00 H new ATOM 0 HA VAL A 28 -4.211 1.990 5.622 1.00 0.00 H new ATOM 0 HB VAL A 28 -1.893 3.779 6.362 1.00 0.00 H new ATOM 0 HG11 VAL A 28 -3.254 5.783 5.790 1.00 0.00 H new ATOM 0 HG12 VAL A 28 -2.848 4.804 4.360 1.00 0.00 H new ATOM 0 HG13 VAL A 28 -4.481 4.718 5.064 1.00 0.00 H new ATOM 0 HG21 VAL A 28 -3.482 4.787 7.976 1.00 0.00 H new ATOM 0 HG22 VAL A 28 -4.732 3.644 7.429 1.00 0.00 H new ATOM 0 HG23 VAL A 28 -3.262 3.039 8.230 1.00 0.00 H new ATOM 430 N CYS A 29 -1.530 2.266 3.862 1.00 0.00 N ATOM 431 CA CYS A 29 -0.633 3.204 3.229 1.00 0.00 C ATOM 432 C CYS A 29 -1.279 3.956 2.073 1.00 0.00 C ATOM 433 O CYS A 29 -2.399 3.754 1.622 1.00 0.00 O ATOM 434 CB CYS A 29 0.602 2.469 2.693 1.00 0.00 C ATOM 435 SG CYS A 29 2.023 2.365 3.808 1.00 0.00 S ATOM 0 H CYS A 29 -1.055 1.411 4.153 1.00 0.00 H new ATOM 0 HA CYS A 29 -0.359 3.930 3.995 1.00 0.00 H new ATOM 0 HB2 CYS A 29 0.306 1.456 2.422 1.00 0.00 H new ATOM 0 HB3 CYS A 29 0.923 2.963 1.776 1.00 0.00 H new ATOM 440 N ALA A 30 -0.372 4.839 1.664 1.00 0.00 N ATOM 441 CA ALA A 30 -0.742 6.126 1.108 1.00 0.00 C ATOM 442 C ALA A 30 -1.508 5.931 -0.202 1.00 0.00 C ATOM 443 O ALA A 30 -0.923 5.850 -1.274 1.00 0.00 O ATOM 444 CB ALA A 30 0.531 6.926 0.827 1.00 0.00 C ATOM 0 H ALA A 30 0.634 4.679 1.711 1.00 0.00 H new ATOM 0 HA ALA A 30 -1.376 6.658 1.817 1.00 0.00 H new ATOM 0 HB1 ALA A 30 0.266 7.897 0.408 1.00 0.00 H new ATOM 0 HB2 ALA A 30 1.083 7.070 1.756 1.00 0.00 H new ATOM 0 HB3 ALA A 30 1.153 6.382 0.116 1.00 0.00 H new ATOM 450 N GLU A 31 -2.842 5.862 -0.039 1.00 0.00 N ATOM 451 CA GLU A 31 -3.612 4.968 -0.875 1.00 0.00 C ATOM 452 C GLU A 31 -3.091 4.961 -2.312 1.00 0.00 C ATOM 453 O GLU A 31 -2.618 5.955 -2.849 1.00 0.00 O ATOM 454 CB GLU A 31 -5.065 5.419 -0.851 1.00 0.00 C ATOM 455 CG GLU A 31 -6.025 4.247 -1.017 1.00 0.00 C ATOM 456 CD GLU A 31 -7.322 4.724 -1.673 1.00 0.00 C ATOM 457 OE1 GLU A 31 -8.103 5.400 -1.005 1.00 0.00 O ATOM 458 OE2 GLU A 31 -7.536 4.415 -2.844 1.00 0.00 O ATOM 0 H GLU A 31 -3.379 6.399 0.642 1.00 0.00 H new ATOM 0 HA GLU A 31 -3.521 3.953 -0.489 1.00 0.00 H new ATOM 0 HB2 GLU A 31 -5.272 5.928 0.091 1.00 0.00 H new ATOM 0 HB3 GLU A 31 -5.234 6.143 -1.648 1.00 0.00 H new ATOM 0 HG2 GLU A 31 -5.563 3.471 -1.627 1.00 0.00 H new ATOM 0 HG3 GLU A 31 -6.241 3.802 -0.046 1.00 0.00 H new ATOM 465 N GLY A 32 -3.239 3.758 -2.889 1.00 0.00 N ATOM 466 CA GLY A 32 -2.253 3.301 -3.854 1.00 0.00 C ATOM 467 C GLY A 32 -0.832 3.301 -3.269 1.00 0.00 C ATOM 468 O GLY A 32 0.145 3.568 -3.958 1.00 0.00 O ATOM 0 H GLY A 32 -4.006 3.111 -2.707 1.00 0.00 H new ATOM 0 HA2 GLY A 32 -2.509 2.294 -4.185 1.00 0.00 H new ATOM 0 HA3 GLY A 32 -2.283 3.943 -4.734 1.00 0.00 H new ATOM 472 N PHE A 33 -0.790 2.974 -1.964 1.00 0.00 N ATOM 473 CA PHE A 33 0.379 2.344 -1.393 1.00 0.00 C ATOM 474 C PHE A 33 -0.116 1.389 -0.305 1.00 0.00 C ATOM 475 O PHE A 33 -0.795 1.789 0.633 1.00 0.00 O ATOM 476 CB PHE A 33 1.303 3.408 -0.790 1.00 0.00 C ATOM 477 CG PHE A 33 2.245 3.975 -1.811 1.00 0.00 C ATOM 478 CD1 PHE A 33 1.864 5.121 -2.596 1.00 0.00 C ATOM 479 CD2 PHE A 33 3.540 3.378 -2.012 1.00 0.00 C ATOM 480 CE1 PHE A 33 2.765 5.662 -3.578 1.00 0.00 C ATOM 481 CE2 PHE A 33 4.446 3.919 -2.991 1.00 0.00 C ATOM 482 CZ PHE A 33 4.058 5.062 -3.773 1.00 0.00 C ATOM 0 H PHE A 33 -1.551 3.140 -1.305 1.00 0.00 H new ATOM 0 HA PHE A 33 0.945 1.803 -2.152 1.00 0.00 H new ATOM 0 HB2 PHE A 33 0.702 4.212 -0.365 1.00 0.00 H new ATOM 0 HB3 PHE A 33 1.875 2.970 0.028 1.00 0.00 H new ATOM 0 HD1 PHE A 33 0.896 5.577 -2.446 1.00 0.00 H new ATOM 0 HD2 PHE A 33 3.833 2.520 -1.425 1.00 0.00 H new ATOM 0 HE1 PHE A 33 2.471 6.517 -4.168 1.00 0.00 H new ATOM 0 HE2 PHE A 33 5.416 3.467 -3.138 1.00 0.00 H new ATOM 0 HZ PHE A 33 4.737 5.470 -4.507 1.00 0.00 H new ATOM 492 N ALA A 34 0.246 0.110 -0.500 1.00 0.00 N ATOM 493 CA ALA A 34 -0.661 -0.926 -0.041 1.00 0.00 C ATOM 494 C ALA A 34 -0.094 -2.296 -0.400 1.00 0.00 C ATOM 495 O ALA A 34 0.536 -2.488 -1.433 1.00 0.00 O ATOM 496 CB ALA A 34 -2.040 -0.738 -0.675 1.00 0.00 C ATOM 0 H ALA A 34 1.107 -0.208 -0.945 1.00 0.00 H new ATOM 0 HA ALA A 34 -0.767 -0.857 1.042 1.00 0.00 H new ATOM 0 HB1 ALA A 34 -2.712 -1.521 -0.323 1.00 0.00 H new ATOM 0 HB2 ALA A 34 -2.440 0.236 -0.394 1.00 0.00 H new ATOM 0 HB3 ALA A 34 -1.953 -0.795 -1.760 1.00 0.00 H new ATOM 502 N PRO A 35 -0.359 -3.245 0.523 1.00 0.00 N ATOM 503 CA PRO A 35 0.569 -4.324 0.800 1.00 0.00 C ATOM 504 C PRO A 35 1.098 -4.935 -0.497 1.00 0.00 C ATOM 505 O PRO A 35 0.501 -5.826 -1.089 1.00 0.00 O ATOM 506 CB PRO A 35 -0.232 -5.347 1.610 1.00 0.00 C ATOM 507 CG PRO A 35 -1.602 -4.719 1.905 1.00 0.00 C ATOM 508 CD PRO A 35 -1.634 -3.353 1.211 1.00 0.00 C ATOM 0 HA PRO A 35 1.445 -3.977 1.348 1.00 0.00 H new ATOM 0 HB2 PRO A 35 -0.347 -6.276 1.051 1.00 0.00 H new ATOM 0 HB3 PRO A 35 0.286 -5.594 2.537 1.00 0.00 H new ATOM 0 HG2 PRO A 35 -2.405 -5.357 1.536 1.00 0.00 H new ATOM 0 HG3 PRO A 35 -1.751 -4.608 2.979 1.00 0.00 H new ATOM 0 HD2 PRO A 35 -2.466 -3.287 0.510 1.00 0.00 H new ATOM 0 HD3 PRO A 35 -1.761 -2.547 1.934 1.00 0.00 H new ATOM 516 N ILE A 36 2.265 -4.385 -0.889 1.00 0.00 N ATOM 517 CA ILE A 36 3.329 -5.211 -1.453 1.00 0.00 C ATOM 518 C ILE A 36 3.222 -6.667 -0.966 1.00 0.00 C ATOM 519 O ILE A 36 2.946 -6.927 0.199 1.00 0.00 O ATOM 520 CB ILE A 36 4.678 -4.620 -1.040 1.00 0.00 C ATOM 521 CG1 ILE A 36 5.836 -5.573 -1.336 1.00 0.00 C ATOM 522 CG2 ILE A 36 4.640 -4.191 0.427 1.00 0.00 C ATOM 523 CD1 ILE A 36 6.463 -6.100 -0.059 1.00 0.00 C ATOM 0 H ILE A 36 2.484 -3.391 -0.824 1.00 0.00 H new ATOM 0 HA ILE A 36 3.235 -5.218 -2.539 1.00 0.00 H new ATOM 0 HB ILE A 36 4.860 -3.731 -1.644 1.00 0.00 H new ATOM 0 HG12 ILE A 36 5.477 -6.408 -1.938 1.00 0.00 H new ATOM 0 HG13 ILE A 36 6.592 -5.056 -1.927 1.00 0.00 H new ATOM 0 HG21 ILE A 36 5.606 -3.772 0.709 1.00 0.00 H new ATOM 0 HG22 ILE A 36 3.864 -3.439 0.566 1.00 0.00 H new ATOM 0 HG23 ILE A 36 4.423 -5.056 1.054 1.00 0.00 H new ATOM 0 HD11 ILE A 36 7.283 -6.774 -0.307 1.00 0.00 H new ATOM 0 HD12 ILE A 36 6.845 -5.266 0.530 1.00 0.00 H new ATOM 0 HD13 ILE A 36 5.713 -6.639 0.519 1.00 0.00 H new ATOM 535 N PRO A 37 3.454 -7.607 -1.913 1.00 0.00 N ATOM 536 CA PRO A 37 3.612 -9.009 -1.570 1.00 0.00 C ATOM 537 C PRO A 37 4.321 -9.252 -0.239 1.00 0.00 C ATOM 538 O PRO A 37 4.825 -8.344 0.410 1.00 0.00 O ATOM 539 CB PRO A 37 4.419 -9.590 -2.729 1.00 0.00 C ATOM 540 CG PRO A 37 4.251 -8.614 -3.905 1.00 0.00 C ATOM 541 CD PRO A 37 3.641 -7.330 -3.332 1.00 0.00 C ATOM 0 HA PRO A 37 2.638 -9.479 -1.434 1.00 0.00 H new ATOM 0 HB2 PRO A 37 5.469 -9.694 -2.457 1.00 0.00 H new ATOM 0 HB3 PRO A 37 4.058 -10.584 -2.994 1.00 0.00 H new ATOM 0 HG2 PRO A 37 5.212 -8.408 -4.377 1.00 0.00 H new ATOM 0 HG3 PRO A 37 3.604 -9.040 -4.672 1.00 0.00 H new ATOM 0 HD2 PRO A 37 4.301 -6.476 -3.485 1.00 0.00 H new ATOM 0 HD3 PRO A 37 2.694 -7.091 -3.817 1.00 0.00 H new ATOM 549 N HIS A 38 4.314 -10.555 0.111 1.00 0.00 N ATOM 550 CA HIS A 38 3.991 -10.971 1.467 1.00 0.00 C ATOM 551 C HIS A 38 3.196 -9.907 2.230 1.00 0.00 C ATOM 552 O HIS A 38 2.007 -9.685 2.029 1.00 0.00 O ATOM 553 CB HIS A 38 5.234 -11.496 2.209 1.00 0.00 C ATOM 554 CG HIS A 38 6.456 -10.618 2.148 1.00 0.00 C ATOM 555 ND1 HIS A 38 7.328 -10.343 3.298 1.00 0.00 N ATOM 556 CD2 HIS A 38 6.976 -9.952 1.101 1.00 0.00 C ATOM 557 CE1 HIS A 38 8.293 -9.528 2.849 1.00 0.00 C ATOM 558 NE2 HIS A 38 8.179 -9.228 1.546 1.00 0.00 N ATOM 0 H HIS A 38 4.528 -11.321 -0.528 1.00 0.00 H new ATOM 0 HA HIS A 38 3.312 -11.822 1.403 1.00 0.00 H new ATOM 0 HB2 HIS A 38 4.971 -11.648 3.256 1.00 0.00 H new ATOM 0 HB3 HIS A 38 5.492 -12.473 1.800 1.00 0.00 H new ATOM 0 HD2 HIS A 38 6.576 -9.949 0.098 1.00 0.00 H new ATOM 0 HE1 HIS A 38 9.086 -9.149 3.476 1.00 0.00 H new ATOM 0 HE2 HIS A 38 8.790 -8.631 0.988 1.00 0.00 H new ATOM 566 N GLU A 39 3.974 -9.289 3.110 1.00 0.00 N ATOM 567 CA GLU A 39 3.466 -8.842 4.386 1.00 0.00 C ATOM 568 C GLU A 39 2.131 -8.117 4.195 1.00 0.00 C ATOM 569 O GLU A 39 2.032 -7.136 3.468 1.00 0.00 O ATOM 570 CB GLU A 39 4.499 -7.907 5.002 1.00 0.00 C ATOM 571 CG GLU A 39 5.919 -8.430 4.806 1.00 0.00 C ATOM 572 CD GLU A 39 6.893 -7.659 5.699 1.00 0.00 C ATOM 573 OE1 GLU A 39 6.935 -7.936 6.897 1.00 0.00 O ATOM 574 OE2 GLU A 39 7.599 -6.791 5.186 1.00 0.00 O ATOM 0 H GLU A 39 4.962 -9.089 2.956 1.00 0.00 H new ATOM 0 HA GLU A 39 3.293 -9.692 5.046 1.00 0.00 H new ATOM 0 HB2 GLU A 39 4.410 -6.918 4.552 1.00 0.00 H new ATOM 0 HB3 GLU A 39 4.297 -7.792 6.067 1.00 0.00 H new ATOM 0 HG2 GLU A 39 5.959 -9.493 5.044 1.00 0.00 H new ATOM 0 HG3 GLU A 39 6.212 -8.326 3.761 1.00 0.00 H new ATOM 581 N PRO A 40 1.103 -8.654 4.890 1.00 0.00 N ATOM 582 CA PRO A 40 -0.075 -7.881 5.248 1.00 0.00 C ATOM 583 C PRO A 40 0.230 -6.832 6.321 1.00 0.00 C ATOM 584 O PRO A 40 -0.181 -6.946 7.469 1.00 0.00 O ATOM 585 CB PRO A 40 -1.078 -8.901 5.793 1.00 0.00 C ATOM 586 CG PRO A 40 -0.391 -10.273 5.774 1.00 0.00 C ATOM 587 CD PRO A 40 1.035 -10.059 5.260 1.00 0.00 C ATOM 0 HA PRO A 40 -0.453 -7.334 4.384 1.00 0.00 H new ATOM 0 HB2 PRO A 40 -1.382 -8.638 6.806 1.00 0.00 H new ATOM 0 HB3 PRO A 40 -1.981 -8.915 5.183 1.00 0.00 H new ATOM 0 HG2 PRO A 40 -0.378 -10.711 6.772 1.00 0.00 H new ATOM 0 HG3 PRO A 40 -0.932 -10.965 5.129 1.00 0.00 H new ATOM 0 HD2 PRO A 40 1.770 -10.299 6.028 1.00 0.00 H new ATOM 0 HD3 PRO A 40 1.245 -10.702 4.405 1.00 0.00 H new ATOM 595 N HIS A 41 0.978 -5.811 5.867 1.00 0.00 N ATOM 596 CA HIS A 41 0.558 -4.454 6.205 1.00 0.00 C ATOM 597 C HIS A 41 0.785 -3.429 5.087 1.00 0.00 C ATOM 598 O HIS A 41 0.139 -2.391 5.020 1.00 0.00 O ATOM 599 CB HIS A 41 1.255 -3.983 7.484 1.00 0.00 C ATOM 600 CG HIS A 41 2.729 -4.279 7.483 1.00 0.00 C ATOM 601 ND1 HIS A 41 3.329 -5.603 7.266 1.00 0.00 N ATOM 602 CD2 HIS A 41 3.743 -3.415 7.668 1.00 0.00 C ATOM 603 CE1 HIS A 41 4.657 -5.422 7.321 1.00 0.00 C ATOM 604 NE2 HIS A 41 5.015 -4.152 7.580 1.00 0.00 N ATOM 0 H HIS A 41 1.823 -5.894 5.301 1.00 0.00 H new ATOM 0 HA HIS A 41 -0.520 -4.510 6.356 1.00 0.00 H new ATOM 0 HB2 HIS A 41 1.104 -2.910 7.601 1.00 0.00 H new ATOM 0 HB3 HIS A 41 0.792 -4.466 8.344 1.00 0.00 H new ATOM 0 HD2 HIS A 41 3.641 -2.355 7.851 1.00 0.00 H new ATOM 0 HE1 HIS A 41 5.370 -6.219 7.172 1.00 0.00 H new ATOM 0 HE2 HIS A 41 5.959 -3.781 7.691 1.00 0.00 H new ATOM 612 N ARG A 42 1.735 -3.791 4.226 1.00 0.00 N ATOM 613 CA ARG A 42 2.699 -2.789 3.821 1.00 0.00 C ATOM 614 C ARG A 42 2.102 -1.886 2.754 1.00 0.00 C ATOM 615 O ARG A 42 0.975 -2.043 2.303 1.00 0.00 O ATOM 616 CB ARG A 42 3.985 -3.411 3.287 1.00 0.00 C ATOM 617 CG ARG A 42 5.054 -3.464 4.375 1.00 0.00 C ATOM 618 CD ARG A 42 6.014 -4.640 4.203 1.00 0.00 C ATOM 619 NE ARG A 42 7.351 -4.250 4.607 1.00 0.00 N ATOM 620 CZ ARG A 42 8.158 -3.692 3.688 1.00 0.00 C ATOM 621 NH1 ARG A 42 7.849 -2.511 3.158 1.00 0.00 N ATOM 622 NH2 ARG A 42 9.268 -4.320 3.312 1.00 0.00 N ATOM 0 H ARG A 42 1.851 -4.719 3.818 1.00 0.00 H new ATOM 0 HA ARG A 42 2.946 -2.208 4.709 1.00 0.00 H new ATOM 0 HB2 ARG A 42 3.783 -4.417 2.920 1.00 0.00 H new ATOM 0 HB3 ARG A 42 4.350 -2.831 2.440 1.00 0.00 H new ATOM 0 HG2 ARG A 42 5.621 -2.533 4.367 1.00 0.00 H new ATOM 0 HG3 ARG A 42 4.571 -3.534 5.350 1.00 0.00 H new ATOM 0 HD2 ARG A 42 5.677 -5.486 4.801 1.00 0.00 H new ATOM 0 HD3 ARG A 42 6.020 -4.967 3.163 1.00 0.00 H new ATOM 0 HE ARG A 42 7.671 -4.395 5.564 1.00 0.00 H new ATOM 0 HH11 ARG A 42 6.999 -2.028 3.449 1.00 0.00 H new ATOM 0 HH12 ARG A 42 8.462 -2.089 2.461 1.00 0.00 H new ATOM 0 HH21 ARG A 42 9.506 -5.224 3.721 1.00 0.00 H new ATOM 0 HH22 ARG A 42 9.881 -3.898 2.615 1.00 0.00 H new ATOM 636 N CYS A 43 2.959 -0.916 2.416 1.00 0.00 N ATOM 637 CA CYS A 43 3.008 -0.438 1.058 1.00 0.00 C ATOM 638 C CYS A 43 4.313 -0.866 0.389 1.00 0.00 C ATOM 639 O CYS A 43 5.298 -1.195 1.038 1.00 0.00 O ATOM 640 CB CYS A 43 2.890 1.078 1.116 1.00 0.00 C ATOM 641 SG CYS A 43 3.602 1.826 2.610 1.00 0.00 S ATOM 0 H CYS A 43 3.609 -0.464 3.059 1.00 0.00 H new ATOM 0 HA CYS A 43 2.196 -0.858 0.464 1.00 0.00 H new ATOM 0 HB2 CYS A 43 3.382 1.503 0.241 1.00 0.00 H new ATOM 0 HB3 CYS A 43 1.837 1.351 1.053 1.00 0.00 H new ATOM 646 N GLN A 44 4.241 -0.834 -0.953 1.00 0.00 N ATOM 647 CA GLN A 44 5.469 -0.758 -1.718 1.00 0.00 C ATOM 648 C GLN A 44 5.159 -1.023 -3.188 1.00 0.00 C ATOM 649 O GLN A 44 5.299 -2.130 -3.694 1.00 0.00 O ATOM 650 CB GLN A 44 6.480 -1.783 -1.208 1.00 0.00 C ATOM 651 CG GLN A 44 7.648 -1.123 -0.475 1.00 0.00 C ATOM 652 CD GLN A 44 8.713 -2.169 -0.142 1.00 0.00 C ATOM 653 OE1 GLN A 44 9.891 -2.012 -0.439 1.00 0.00 O ATOM 654 NE2 GLN A 44 8.212 -3.245 0.491 1.00 0.00 N ATOM 0 H GLN A 44 3.380 -0.859 -1.499 1.00 0.00 H new ATOM 0 HA GLN A 44 5.900 0.237 -1.605 1.00 0.00 H new ATOM 0 HB2 GLN A 44 5.980 -2.482 -0.537 1.00 0.00 H new ATOM 0 HB3 GLN A 44 6.861 -2.364 -2.048 1.00 0.00 H new ATOM 0 HG2 GLN A 44 8.080 -0.337 -1.094 1.00 0.00 H new ATOM 0 HG3 GLN A 44 7.293 -0.649 0.440 1.00 0.00 H new ATOM 0 HE21 GLN A 44 7.215 -3.295 0.701 1.00 0.00 H new ATOM 0 HE22 GLN A 44 8.829 -4.011 0.761 1.00 0.00 H new ATOM 663 N MET A 45 4.726 0.076 -3.830 1.00 0.00 N ATOM 664 CA MET A 45 3.330 0.465 -3.711 1.00 0.00 C ATOM 665 C MET A 45 2.421 -0.771 -3.705 1.00 0.00 C ATOM 666 O MET A 45 2.864 -1.894 -3.914 1.00 0.00 O ATOM 667 CB MET A 45 2.964 1.389 -4.873 1.00 0.00 C ATOM 668 CG MET A 45 3.608 0.946 -6.187 1.00 0.00 C ATOM 669 SD MET A 45 3.249 -0.781 -6.538 1.00 0.00 S ATOM 670 CE MET A 45 2.644 -0.568 -8.219 1.00 0.00 C ATOM 0 H MET A 45 5.304 0.683 -4.412 1.00 0.00 H new ATOM 0 HA MET A 45 3.186 0.993 -2.768 1.00 0.00 H new ATOM 0 HB2 MET A 45 1.881 1.411 -4.990 1.00 0.00 H new ATOM 0 HB3 MET A 45 3.280 2.406 -4.640 1.00 0.00 H new ATOM 0 HG2 MET A 45 3.242 1.569 -7.003 1.00 0.00 H new ATOM 0 HG3 MET A 45 4.687 1.092 -6.134 1.00 0.00 H new ATOM 0 HE1 MET A 45 2.002 -1.408 -8.484 1.00 0.00 H new ATOM 0 HE2 MET A 45 2.075 0.359 -8.286 1.00 0.00 H new ATOM 0 HE3 MET A 45 3.488 -0.526 -8.907 1.00 0.00 H new ATOM 680 N PHE A 46 1.127 -0.492 -3.460 1.00 0.00 N ATOM 681 CA PHE A 46 0.151 -1.168 -4.285 1.00 0.00 C ATOM 682 C PHE A 46 0.481 -0.903 -5.761 1.00 0.00 C ATOM 683 O PHE A 46 0.552 0.234 -6.212 1.00 0.00 O ATOM 684 CB PHE A 46 -1.250 -0.663 -3.907 1.00 0.00 C ATOM 685 CG PHE A 46 -2.310 -1.011 -4.914 1.00 0.00 C ATOM 686 CD1 PHE A 46 -2.842 -2.348 -4.980 1.00 0.00 C ATOM 687 CD2 PHE A 46 -2.809 -0.006 -5.818 1.00 0.00 C ATOM 688 CE1 PHE A 46 -3.868 -2.677 -5.934 1.00 0.00 C ATOM 689 CE2 PHE A 46 -3.834 -0.331 -6.775 1.00 0.00 C ATOM 690 CZ PHE A 46 -4.363 -1.667 -6.832 1.00 0.00 C ATOM 0 H PHE A 46 0.767 0.148 -2.752 1.00 0.00 H new ATOM 0 HA PHE A 46 0.175 -2.246 -4.124 1.00 0.00 H new ATOM 0 HB2 PHE A 46 -1.529 -1.082 -2.940 1.00 0.00 H new ATOM 0 HB3 PHE A 46 -1.216 0.420 -3.788 1.00 0.00 H new ATOM 0 HD1 PHE A 46 -2.469 -3.108 -4.310 1.00 0.00 H new ATOM 0 HD2 PHE A 46 -2.412 0.997 -5.777 1.00 0.00 H new ATOM 0 HE1 PHE A 46 -4.266 -3.680 -5.976 1.00 0.00 H new ATOM 0 HE2 PHE A 46 -4.205 0.427 -7.449 1.00 0.00 H new ATOM 0 HZ PHE A 46 -5.132 -1.913 -7.549 1.00 0.00 H new ATOM 700 N CYS A 47 0.673 -2.030 -6.471 0.60 0.34 N ATOM 701 CA CYS A 47 -0.297 -2.378 -7.493 0.80 0.59 C ATOM 702 C CYS A 47 0.045 -3.752 -8.074 1.30 0.67 C ATOM 703 O CYS A 47 1.155 -4.007 -8.524 1.90 0.91 O ATOM 704 CB CYS A 47 -0.294 -1.323 -8.599 0.60 0.04 C ATOM 705 SG CYS A 47 -1.945 -0.898 -9.202 1.30 0.09 S ATOM 0 H CYS A 47 1.453 -2.678 -6.357 0.60 0.34 H new ATOM 0 HA CYS A 47 -1.292 -2.414 -7.049 0.80 0.59 H new ATOM 0 HB2 CYS A 47 0.191 -0.420 -8.227 0.60 0.04 H new ATOM 0 HB3 CYS A 47 0.306 -1.686 -9.434 0.60 0.04 H new ATOM 710 N ASN A 48 -0.987 -4.613 -8.029 1.70 0.68 N ATOM 711 CA ASN A 48 -1.225 -5.459 -9.186 2.30 0.15 C ATOM 712 C ASN A 48 -2.729 -5.563 -9.450 1.90 0.99 C ATOM 713 O ASN A 48 -3.367 -6.574 -9.182 2.30 0.81 O ATOM 714 CB ASN A 48 -0.613 -6.858 -9.007 3.00 0.40 C ATOM 715 CG ASN A 48 -0.500 -7.282 -7.536 3.70 0.96 C ATOM 716 OD1 ASN A 48 0.578 -7.577 -7.033 4.40 0.38 O ATOM 717 ND2 ASN A 48 -1.678 -7.291 -6.887 4.10 0.67 N ATOM 0 H ASN A 48 -1.631 -4.732 -7.247 1.70 0.68 H new ATOM 0 HA ASN A 48 -0.736 -5.000 -10.045 2.30 0.15 H new ATOM 0 HB2 ASN A 48 -1.222 -7.586 -9.543 3.00 0.40 H new ATOM 0 HB3 ASN A 48 0.378 -6.875 -9.461 3.00 0.40 H new ATOM 0 HD21 ASN A 48 -1.716 -7.557 -5.903 4.10 0.67 H new ATOM 0 HD22 ASN A 48 -2.533 -7.031 -7.379 4.10 0.67 H new ATOM 723 N GLN A 49 -3.242 -4.444 -9.994 2.00 0.52 N ATOM 724 CA GLN A 49 -4.106 -4.576 -11.152 2.00 0.59 C ATOM 725 C GLN A 49 -4.483 -3.177 -11.670 1.80 0.11 C ATOM 726 O GLN A 49 -3.641 -2.296 -11.788 2.20 0.31 O ATOM 727 CB GLN A 49 -5.334 -5.408 -10.771 2.20 0.61 C ATOM 728 CG GLN A 49 -6.041 -4.849 -9.536 2.70 0.04 C ATOM 729 CD GLN A 49 -6.738 -5.983 -8.782 3.40 0.16 C ATOM 730 OE1 GLN A 49 -7.476 -6.779 -9.347 3.70 0.55 O ATOM 731 NE2 GLN A 49 -6.448 -5.994 -7.469 4.00 0.27 N ATOM 0 H GLN A 49 -3.079 -3.493 -9.664 2.00 0.52 H new ATOM 0 HA GLN A 49 -3.592 -5.096 -11.961 2.00 0.59 H new ATOM 0 HB2 GLN A 49 -6.031 -5.431 -11.609 2.20 0.61 H new ATOM 0 HB3 GLN A 49 -5.030 -6.437 -10.581 2.20 0.61 H new ATOM 0 HG2 GLN A 49 -5.320 -4.356 -8.884 2.70 0.04 H new ATOM 0 HG3 GLN A 49 -6.770 -4.095 -9.833 2.70 0.04 H new ATOM 0 HE21 GLN A 49 -5.821 -5.290 -7.079 4.00 0.27 H new ATOM 0 HE22 GLN A 49 -6.855 -6.706 -6.863 4.00 0.27 H new ATOM 740 N THR A 50 -5.787 -3.026 -11.972 1.70 0.28 N ATOM 741 CA THR A 50 -6.133 -2.508 -13.282 1.80 0.04 C ATOM 742 C THR A 50 -6.419 -1.006 -13.193 1.50 0.34 C ATOM 743 O THR A 50 -5.976 -0.214 -14.015 2.20 0.08 O ATOM 744 CB THR A 50 -7.357 -3.247 -13.824 1.90 0.49 C ATOM 745 OG1 THR A 50 -8.090 -3.785 -12.753 2.20 0.18 O ATOM 746 CG2 THR A 50 -6.964 -4.369 -14.785 2.30 0.14 C ATOM 0 H THR A 50 -6.570 -3.245 -11.356 1.70 0.28 H new ATOM 0 HA THR A 50 -5.295 -2.665 -13.961 1.80 0.04 H new ATOM 0 HB THR A 50 -7.964 -2.530 -14.377 1.90 0.49 H new ATOM 0 HG1 THR A 50 -8.876 -4.257 -13.099 2.20 0.18 H new ATOM 0 HG21 THR A 50 -7.862 -4.869 -15.147 2.30 0.14 H new ATOM 0 HG22 THR A 50 -6.416 -3.950 -15.629 2.30 0.14 H new ATOM 0 HG23 THR A 50 -6.333 -5.089 -14.265 2.30 0.14 H new ATOM 754 N ALA A 51 -7.189 -0.675 -12.138 0.80 0.30 N ATOM 755 CA ALA A 51 -6.599 0.082 -11.047 0.60 0.51 C ATOM 756 C ALA A 51 -5.664 1.168 -11.603 0.60 0.98 C ATOM 757 O ALA A 51 -5.937 1.785 -12.626 1.10 0.12 O ATOM 758 CB ALA A 51 -5.872 -0.876 -10.101 0.70 0.54 C ATOM 0 H ALA A 51 -8.175 -0.912 -12.029 0.80 0.30 H new ATOM 0 HA ALA A 51 -7.378 0.589 -10.478 0.60 0.51 H new ATOM 0 HB1 ALA A 51 -5.428 -0.311 -9.281 0.70 0.54 H new ATOM 0 HB2 ALA A 51 -6.582 -1.600 -9.700 0.70 0.54 H new ATOM 0 HB3 ALA A 51 -5.088 -1.401 -10.647 0.70 0.54 H new ATOM 764 N CYS A 52 -4.553 1.362 -10.866 0.70 0.27 N ATOM 765 CA CYS A 52 -3.413 2.030 -11.471 0.80 0.02 C ATOM 766 C CYS A 52 -3.209 1.523 -12.901 0.80 0.59 C ATOM 767 O CYS A 52 -3.181 0.328 -13.167 1.20 0.63 O ATOM 768 CB CYS A 52 -2.155 1.746 -10.650 0.90 0.08 C ATOM 769 SG CYS A 52 -1.522 0.077 -10.943 1.00 0.07 S ATOM 0 H CYS A 52 -4.433 1.076 -9.894 0.70 0.27 H new ATOM 0 HA CYS A 52 -3.602 3.103 -11.492 0.80 0.02 H new ATOM 0 HB2 CYS A 52 -1.385 2.476 -10.901 0.90 0.08 H new ATOM 0 HB3 CYS A 52 -2.378 1.869 -9.590 0.90 0.08 H new ATOM 774 N PRO A 53 -3.068 2.511 -13.810 0.60 0.92 N ATOM 775 CA PRO A 53 -2.055 2.491 -14.847 0.70 0.78 C ATOM 776 C PRO A 53 -0.817 3.255 -14.403 0.80 0.36 C ATOM 777 O PRO A 53 -0.873 4.275 -13.726 1.60 0.16 O ATOM 778 CB PRO A 53 -2.651 3.321 -15.967 0.90 0.47 C ATOM 779 CG PRO A 53 -3.534 4.317 -15.224 0.90 0.25 C ATOM 780 CD PRO A 53 -3.973 3.637 -13.922 0.80 0.10 C ATOM 0 HA PRO A 53 -1.787 1.467 -15.106 0.70 0.78 H new ATOM 0 HB2 PRO A 53 -1.880 3.823 -16.551 0.90 0.47 H new ATOM 0 HB3 PRO A 53 -3.228 2.709 -16.660 0.90 0.47 H new ATOM 0 HG2 PRO A 53 -2.987 5.236 -15.014 0.90 0.25 H new ATOM 0 HG3 PRO A 53 -4.399 4.591 -15.827 0.90 0.25 H new ATOM 0 HD2 PRO A 53 -3.886 4.309 -13.068 0.80 0.10 H new ATOM 0 HD3 PRO A 53 -5.013 3.314 -13.968 0.80 0.10 H new ATOM 788 N ALA A 54 0.296 2.667 -14.843 0.80 0.74 N ATOM 789 CA ALA A 54 1.129 3.228 -15.900 0.80 0.17 C ATOM 790 C ALA A 54 0.697 4.646 -16.301 0.90 0.45 C ATOM 791 O ALA A 54 0.043 5.369 -15.559 1.50 0.03 O ATOM 792 CB ALA A 54 1.078 2.298 -17.114 0.80 0.60 C ATOM 0 H ALA A 54 0.644 1.783 -14.472 0.80 0.74 H new ATOM 0 HA ALA A 54 2.148 3.308 -15.521 0.80 0.17 H new ATOM 0 HB1 ALA A 54 1.698 2.707 -17.912 0.80 0.60 H new ATOM 0 HB2 ALA A 54 1.451 1.313 -16.834 0.80 0.60 H new ATOM 0 HB3 ALA A 54 0.049 2.211 -17.462 0.80 0.60 H new ATOM 912 N CYS A 64 6.185 6.329 -11.957 0.60 0.34 N ATOM 913 CA CYS A 64 5.519 5.071 -12.236 0.50 0.39 C ATOM 914 C CYS A 64 6.163 3.966 -11.396 0.50 0.96 C ATOM 915 O CYS A 64 6.987 3.192 -11.866 1.10 0.78 O ATOM 916 CB CYS A 64 5.614 4.746 -13.731 0.50 0.91 C ATOM 917 SG CYS A 64 4.255 5.457 -14.700 1.30 0.16 S ATOM 0 HA CYS A 64 4.464 5.146 -11.974 0.50 0.39 H new ATOM 0 HB2 CYS A 64 6.562 5.118 -14.118 0.50 0.91 H new ATOM 0 HB3 CYS A 64 5.619 3.664 -13.862 0.50 0.91 H new ATOM 0 HG CYS A 64 3.843 4.587 -15.573 1.30 0.16 H new ATOM 922 N GLU A 65 5.726 3.953 -10.123 1.00 0.55 N ATOM 923 CA GLU A 65 6.654 4.320 -9.056 1.10 0.55 C ATOM 924 C GLU A 65 7.469 3.153 -8.466 1.00 0.55 C ATOM 925 O GLU A 65 8.365 3.335 -7.651 1.10 0.86 O ATOM 926 CB GLU A 65 5.857 4.973 -7.936 1.30 0.12 C ATOM 927 CG GLU A 65 6.718 5.887 -7.070 1.50 0.91 C ATOM 928 CD GLU A 65 7.165 7.112 -7.871 1.90 0.08 C ATOM 929 OE1 GLU A 65 6.339 7.992 -8.106 2.40 0.61 O ATOM 930 OE2 GLU A 65 8.333 7.170 -8.251 1.90 0.98 O ATOM 0 H GLU A 65 4.783 3.705 -9.824 1.00 0.55 H new ATOM 0 HA GLU A 65 7.384 4.992 -9.506 1.10 0.55 H new ATOM 0 HB2 GLU A 65 5.037 5.549 -8.365 1.30 0.12 H new ATOM 0 HB3 GLU A 65 5.411 4.199 -7.312 1.30 0.12 H new ATOM 0 HG2 GLU A 65 6.155 6.204 -6.192 1.50 0.91 H new ATOM 0 HG3 GLU A 65 7.590 5.342 -6.709 1.50 0.91 H new ATOM 937 N CYS A 66 7.092 1.965 -8.939 1.00 0.38 N ATOM 938 CA CYS A 66 7.087 0.768 -8.154 1.00 0.24 C ATOM 939 C CYS A 66 8.507 0.255 -7.923 0.90 0.42 C ATOM 940 O CYS A 66 9.444 0.562 -8.649 1.10 0.48 O ATOM 941 CB CYS A 66 6.268 -0.250 -8.939 1.20 0.39 C ATOM 942 SG CYS A 66 5.265 0.399 -10.304 1.70 0.56 S ATOM 0 H CYS A 66 6.779 1.824 -9.899 1.00 0.38 H new ATOM 0 HA CYS A 66 6.659 0.949 -7.168 1.00 0.24 H new ATOM 0 HB2 CYS A 66 6.950 -0.999 -9.342 1.20 0.39 H new ATOM 0 HB3 CYS A 66 5.605 -0.765 -8.243 1.20 0.39 H new ATOM 947 N PRO A 67 8.590 -0.558 -6.850 0.80 0.82 N ATOM 948 CA PRO A 67 9.373 -0.229 -5.673 0.90 0.67 C ATOM 949 C PRO A 67 10.872 -0.315 -5.942 0.90 0.84 C ATOM 950 O PRO A 67 11.565 0.666 -6.183 1.30 0.77 O ATOM 951 CB PRO A 67 8.909 -1.219 -4.595 0.90 0.15 C ATOM 952 CG PRO A 67 8.073 -2.290 -5.312 0.80 0.58 C ATOM 953 CD PRO A 67 7.821 -1.786 -6.738 0.80 0.01 C ATOM 0 HA PRO A 67 9.216 0.802 -5.356 0.90 0.67 H new ATOM 0 HB2 PRO A 67 9.763 -1.669 -4.089 0.90 0.15 H new ATOM 0 HB3 PRO A 67 8.318 -0.712 -3.833 0.90 0.15 H new ATOM 0 HG2 PRO A 67 8.601 -3.244 -5.328 0.80 0.58 H new ATOM 0 HG3 PRO A 67 7.131 -2.456 -4.790 0.80 0.58 H new ATOM 0 HD2 PRO A 67 8.141 -2.520 -7.477 0.80 0.01 H new ATOM 0 HD3 PRO A 67 6.760 -1.603 -6.909 0.80 0.01 H new ATOM 961 N GLU A 68 11.285 -1.581 -5.855 1.20 0.23 N ATOM 962 CA GLU A 68 12.652 -1.805 -5.408 1.20 0.62 C ATOM 963 C GLU A 68 13.711 -1.494 -6.482 1.10 0.08 C ATOM 964 O GLU A 68 14.866 -1.883 -6.353 1.20 0.80 O ATOM 965 CB GLU A 68 12.792 -3.262 -4.968 1.50 0.98 C ATOM 966 CG GLU A 68 12.993 -3.378 -3.457 2.10 0.37 C ATOM 967 CD GLU A 68 13.215 -4.842 -3.071 2.80 0.88 C ATOM 968 OE1 GLU A 68 12.679 -5.716 -3.751 3.40 0.49 O ATOM 969 OE2 GLU A 68 13.921 -5.091 -2.095 3.30 0.98 O ATOM 0 H GLU A 68 10.734 -2.412 -6.072 1.20 0.23 H new ATOM 0 HA GLU A 68 12.836 -1.117 -4.583 1.20 0.62 H new ATOM 0 HB2 GLU A 68 11.901 -3.818 -5.261 1.50 0.98 H new ATOM 0 HB3 GLU A 68 13.637 -3.719 -5.484 1.50 0.98 H new ATOM 0 HG2 GLU A 68 13.849 -2.778 -3.148 2.10 0.37 H new ATOM 0 HG3 GLU A 68 12.122 -2.983 -2.934 2.10 0.37 H new ATOM 976 N GLY A 69 13.271 -0.783 -7.534 1.20 0.53 N ATOM 977 CA GLY A 69 13.821 -1.101 -8.837 1.50 0.14 C ATOM 978 C GLY A 69 12.708 -1.390 -9.850 1.20 0.71 C ATOM 979 O GLY A 69 12.768 -2.368 -10.584 1.40 0.85 O ATOM 0 H GLY A 69 12.580 -0.033 -7.505 1.20 0.53 H new ATOM 0 HA2 GLY A 69 14.432 -0.270 -9.190 1.50 0.14 H new ATOM 0 HA3 GLY A 69 14.478 -1.967 -8.756 1.50 0.14 H new ATOM 983 N TYR A 70 11.683 -0.507 -9.842 0.90 0.40 N ATOM 984 CA TYR A 70 11.512 0.617 -10.771 0.80 0.02 C ATOM 985 C TYR A 70 12.219 0.495 -12.142 0.80 0.39 C ATOM 986 O TYR A 70 12.377 1.488 -12.843 1.10 0.70 O ATOM 987 CB TYR A 70 11.913 1.932 -10.095 0.60 0.59 C ATOM 988 CG TYR A 70 13.353 1.939 -9.676 0.70 0.70 C ATOM 989 CD1 TYR A 70 14.405 1.879 -10.660 1.50 0.69 C ATOM 990 CD2 TYR A 70 13.696 1.990 -8.278 1.30 0.26 C ATOM 991 CE1 TYR A 70 15.783 1.849 -10.251 1.70 0.36 C ATOM 992 CE2 TYR A 70 15.074 1.962 -7.865 1.40 0.00 C ATOM 993 CZ TYR A 70 16.118 1.889 -8.852 1.10 0.63 C ATOM 994 OH TYR A 70 17.439 1.855 -8.457 1.30 0.94 O ATOM 0 H TYR A 70 10.927 -0.566 -9.159 0.90 0.40 H new ATOM 0 HA TYR A 70 10.449 0.599 -11.010 0.80 0.02 H new ATOM 0 HB2 TYR A 70 11.732 2.760 -10.780 0.60 0.59 H new ATOM 0 HB3 TYR A 70 11.282 2.097 -9.222 0.60 0.59 H new ATOM 0 HD1 TYR A 70 14.156 1.856 -11.711 1.50 0.69 H new ATOM 0 HD2 TYR A 70 12.914 2.050 -7.535 1.30 0.26 H new ATOM 0 HE1 TYR A 70 16.566 1.796 -10.993 1.70 0.36 H new ATOM 0 HE2 TYR A 70 15.324 1.996 -6.815 1.40 0.00 H new ATOM 0 HH TYR A 70 17.489 1.891 -7.479 1.30 0.94 H new ATOM 1004 N ILE A 71 12.613 -0.737 -12.508 0.90 0.11 N ATOM 1005 CA ILE A 71 12.075 -1.322 -13.718 1.00 0.57 C ATOM 1006 C ILE A 71 10.702 -1.924 -13.414 0.90 0.28 C ATOM 1007 O ILE A 71 10.489 -3.129 -13.454 0.90 0.57 O ATOM 1008 CB ILE A 71 13.046 -2.386 -14.233 1.20 0.59 C ATOM 1009 CG1 ILE A 71 14.209 -1.735 -14.981 1.40 0.18 C ATOM 1010 CG2 ILE A 71 12.339 -3.409 -15.123 1.80 0.47 C ATOM 1011 CD1 ILE A 71 15.479 -2.582 -14.910 1.80 0.87 C ATOM 0 H ILE A 71 13.277 -1.318 -11.996 0.90 0.11 H new ATOM 0 HA ILE A 71 11.954 -0.563 -14.491 1.00 0.57 H new ATOM 0 HB ILE A 71 13.442 -2.919 -13.368 1.20 0.59 H new ATOM 0 HG12 ILE A 71 13.931 -1.585 -16.024 1.40 0.18 H new ATOM 0 HG13 ILE A 71 14.406 -0.750 -14.559 1.40 0.18 H new ATOM 0 HG21 ILE A 71 13.060 -4.149 -15.470 1.80 0.47 H new ATOM 0 HG22 ILE A 71 11.554 -3.906 -14.553 1.80 0.47 H new ATOM 0 HG23 ILE A 71 11.898 -2.902 -15.981 1.80 0.47 H new ATOM 0 HD11 ILE A 71 16.280 -2.083 -15.454 1.80 0.87 H new ATOM 0 HD12 ILE A 71 15.773 -2.710 -13.868 1.80 0.87 H new ATOM 0 HD13 ILE A 71 15.291 -3.558 -15.357 1.80 0.87 H new ATOM 1023 N LEU A 72 9.792 -0.984 -13.103 0.80 0.65 N ATOM 1024 CA LEU A 72 8.879 -0.532 -14.135 0.80 0.26 C ATOM 1025 C LEU A 72 8.360 -1.733 -14.933 0.80 0.77 C ATOM 1026 O LEU A 72 9.118 -2.484 -15.535 0.90 0.79 O ATOM 1027 CB LEU A 72 9.614 0.432 -15.075 0.80 0.93 C ATOM 1028 CG LEU A 72 8.730 1.463 -15.774 0.70 0.12 C ATOM 1029 CD1 LEU A 72 7.325 1.461 -15.192 0.60 0.69 C ATOM 1030 CD2 LEU A 72 9.355 2.857 -15.719 0.70 0.97 C ATOM 0 H LEU A 72 9.680 -0.548 -12.188 0.80 0.65 H new ATOM 0 HA LEU A 72 8.035 -0.020 -13.673 0.80 0.26 H new ATOM 0 HB2 LEU A 72 10.377 0.960 -14.503 0.80 0.93 H new ATOM 0 HB3 LEU A 72 10.133 -0.152 -15.835 0.80 0.93 H new ATOM 0 HG LEU A 72 8.654 1.181 -16.824 0.70 0.12 H new ATOM 0 HD11 LEU A 72 6.717 2.204 -15.708 0.60 0.69 H new ATOM 0 HD12 LEU A 72 6.879 0.475 -15.320 0.60 0.69 H new ATOM 0 HD13 LEU A 72 7.371 1.703 -14.130 0.60 0.69 H new ATOM 0 HD21 LEU A 72 8.702 3.569 -16.225 0.70 0.97 H new ATOM 0 HD22 LEU A 72 9.483 3.158 -14.679 0.70 0.97 H new ATOM 0 HD23 LEU A 72 10.326 2.840 -16.214 0.70 0.97 H new ATOM 1042 N ASP A 73 7.022 -1.856 -14.894 0.90 0.14 N ATOM 1043 CA ASP A 73 6.459 -3.019 -14.241 1.00 0.97 C ATOM 1044 C ASP A 73 4.977 -3.134 -14.601 1.20 0.77 C ATOM 1045 O ASP A 73 4.308 -2.153 -14.898 1.70 0.24 O ATOM 1046 CB ASP A 73 6.627 -2.893 -12.726 1.50 0.54 C ATOM 1047 CG ASP A 73 7.342 -4.130 -12.179 2.00 0.77 C ATOM 1048 OD1 ASP A 73 6.720 -5.190 -12.123 2.30 0.63 O ATOM 1049 OD2 ASP A 73 8.512 -4.020 -11.816 2.80 0.77 O ATOM 0 H ASP A 73 6.352 -1.196 -15.288 0.90 0.14 H new ATOM 0 HA ASP A 73 6.979 -3.916 -14.577 1.00 0.97 H new ATOM 0 HB2 ASP A 73 7.199 -1.996 -12.488 1.50 0.54 H new ATOM 0 HB3 ASP A 73 5.652 -2.785 -12.251 1.50 0.54 H new ATOM 1054 N ASP A 74 4.520 -4.398 -14.543 1.30 0.98 N ATOM 1055 CA ASP A 74 3.977 -5.024 -15.736 1.80 0.55 C ATOM 1056 C ASP A 74 3.172 -4.013 -16.554 1.40 0.07 C ATOM 1057 O ASP A 74 1.948 -4.033 -16.590 1.80 0.78 O ATOM 1058 CB ASP A 74 3.079 -6.196 -15.339 2.60 0.89 C ATOM 1059 CG ASP A 74 3.432 -7.426 -16.179 3.20 0.45 C ATOM 1060 OD1 ASP A 74 4.322 -8.175 -15.780 3.60 0.18 O ATOM 1061 OD2 ASP A 74 2.813 -7.621 -17.223 3.70 0.90 O ATOM 0 H ASP A 74 4.519 -4.981 -13.706 1.30 0.98 H new ATOM 0 HA ASP A 74 4.804 -5.388 -16.346 1.80 0.55 H new ATOM 0 HB2 ASP A 74 3.204 -6.419 -14.280 2.60 0.89 H new ATOM 0 HB3 ASP A 74 2.032 -5.931 -15.487 2.60 0.89 H new ATOM 1066 N GLY A 75 3.951 -3.132 -17.202 1.00 0.84 N ATOM 1067 CA GLY A 75 3.387 -2.388 -18.314 1.10 0.93 C ATOM 1068 C GLY A 75 4.122 -1.072 -18.510 1.10 0.24 C ATOM 1069 O GLY A 75 4.643 -0.723 -19.563 1.40 0.38 O ATOM 0 H GLY A 75 4.926 -2.930 -16.982 1.00 0.84 H new ATOM 0 HA2 GLY A 75 3.449 -2.984 -19.225 1.10 0.93 H new ATOM 0 HA3 GLY A 75 2.330 -2.196 -18.130 1.10 0.93 H new ATOM 1073 N PHE A 76 4.096 -0.410 -17.362 0.90 0.60 N ATOM 1074 CA PHE A 76 4.791 0.854 -17.162 0.90 0.04 C ATOM 1075 C PHE A 76 4.337 1.537 -15.856 0.80 0.34 C ATOM 1076 O PHE A 76 4.359 2.755 -15.738 0.80 0.53 O ATOM 1077 CB PHE A 76 4.530 1.792 -18.344 1.00 0.82 C ATOM 1078 CG PHE A 76 5.804 2.329 -18.930 1.20 0.48 C ATOM 1079 CD1 PHE A 76 6.651 3.200 -18.156 2.00 0.32 C ATOM 1080 CD2 PHE A 76 6.184 1.982 -20.275 1.80 0.77 C ATOM 1081 CE1 PHE A 76 7.876 3.708 -18.716 2.70 0.42 C ATOM 1082 CE2 PHE A 76 7.401 2.499 -20.843 2.50 0.62 C ATOM 1083 CZ PHE A 76 8.248 3.361 -20.061 2.80 0.26 C ATOM 0 H PHE A 76 3.590 -0.736 -16.539 0.90 0.60 H new ATOM 0 HA PHE A 76 5.858 0.642 -17.091 0.90 0.04 H new ATOM 0 HB2 PHE A 76 3.974 1.258 -19.114 1.00 0.82 H new ATOM 0 HB3 PHE A 76 3.904 2.622 -18.016 1.00 0.82 H new ATOM 0 HD1 PHE A 76 6.366 3.473 -17.151 2.00 0.32 H new ATOM 0 HD2 PHE A 76 5.552 1.330 -20.860 1.80 0.77 H new ATOM 0 HE1 PHE A 76 8.515 4.349 -18.127 2.70 0.42 H new ATOM 0 HE2 PHE A 76 7.678 2.241 -21.854 2.50 0.62 H new ATOM 0 HZ PHE A 76 9.163 3.747 -20.485 2.80 0.26 H new ATOM 1093 N ILE A 77 3.930 0.674 -14.901 0.80 0.08 N ATOM 1094 CA ILE A 77 2.615 0.880 -14.330 0.80 0.07 C ATOM 1095 C ILE A 77 2.634 2.137 -13.449 0.70 0.03 C ATOM 1096 O ILE A 77 3.463 3.023 -13.618 0.80 0.75 O ATOM 1097 CB ILE A 77 2.247 -0.410 -13.606 0.90 0.43 C ATOM 1098 CG1 ILE A 77 0.753 -0.534 -13.313 1.10 0.10 C ATOM 1099 CG2 ILE A 77 3.128 -0.626 -12.387 0.90 0.48 C ATOM 1100 CD1 ILE A 77 0.374 -1.954 -12.891 1.20 0.24 C ATOM 0 H ILE A 77 4.463 -0.117 -14.539 0.80 0.08 H new ATOM 0 HA ILE A 77 1.843 1.073 -15.075 0.80 0.07 H new ATOM 0 HB ILE A 77 2.454 -1.232 -14.291 0.90 0.43 H new ATOM 0 HG12 ILE A 77 0.478 0.166 -12.524 1.10 0.10 H new ATOM 0 HG13 ILE A 77 0.184 -0.254 -14.200 1.10 0.10 H new ATOM 0 HG21 ILE A 77 2.842 -1.554 -11.891 0.90 0.48 H new ATOM 0 HG22 ILE A 77 4.171 -0.687 -12.698 0.90 0.48 H new ATOM 0 HG23 ILE A 77 3.004 0.208 -11.696 0.90 0.48 H new ATOM 0 HD11 ILE A 77 -0.697 -2.001 -12.692 1.20 0.24 H new ATOM 0 HD12 ILE A 77 0.625 -2.651 -13.691 1.20 0.24 H new ATOM 0 HD13 ILE A 77 0.923 -2.224 -11.989 1.20 0.24 H new ATOM 1112 N CYS A 78 1.668 2.167 -12.519 0.50 0.53 N ATOM 1113 CA CYS A 78 1.975 2.121 -11.098 0.50 0.70 C ATOM 1114 C CYS A 78 0.922 2.931 -10.338 0.70 0.87 C ATOM 1115 O CYS A 78 0.225 2.431 -9.463 1.70 0.17 O ATOM 1116 CB CYS A 78 3.367 2.674 -10.766 0.40 0.83 C ATOM 1117 SG CYS A 78 4.116 1.805 -9.371 1.00 0.95 S ATOM 0 H CYS A 78 0.672 2.223 -12.734 0.50 0.53 H new ATOM 0 HA CYS A 78 1.966 1.073 -10.798 0.50 0.70 H new ATOM 0 HB2 CYS A 78 4.012 2.584 -11.640 0.40 0.83 H new ATOM 0 HB3 CYS A 78 3.291 3.736 -10.534 0.40 0.83 H new